2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol

C15H13Br2N5O2 — CID 171342461

IUPAC2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol
SMILESNc1ncc2cc(-c3c(Br)cc(OCCO)cc3Br)c(N)nc2n1
InChIInChI=1S/C15H13Br2N5O2/c16-10-4-8(24-2-1-23)5-11(17)12(10)9-3-7-6-20-15(19)22-14(7)21-13(9)18/h3-6,23H,1-2H2,(H4,18,19,20,21,22)
InChIKeyHSTFOAJJVOSYKB-UHFFFAOYSA-N
MW455.11 g/mol
LogP2.75
Rot. Bonds4

About 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol

2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol (PubChem CID 171342461) has the molecular formula C15H13Br2N5O2 and a molecular weight of 455.11 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol.

Molecular Properties

Compound Name2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol
PubChem CID171342461
Molecular FormulaC15H13Br2N5O2
Molecular Weight455.11 g/mol
Exact Mass452.94
IUPAC Name2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol
SMILESNc1ncc2cc(-c3c(Br)cc(OCCO)cc3Br)c(N)nc2n1
InChIInChI=1S/C15H13Br2N5O2/c16-10-4-8(24-2-1-23)5-11(17)12(10)9-3-7-6-20-15(19)22-14(7)21-13(9)18/h3-6,23H,1-2H2,(H4,18,19,20,21,22)
InChIKeyHSTFOAJJVOSYKB-UHFFFAOYSA-N
XLogP2.75
TPSA120.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.11
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol?
The IUPAC name of 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol (CID 171342461) is 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol.
What is the SMILES notation for 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol?
The canonical SMILES for 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol is Nc1ncc2cc(-c3c(Br)cc(OCCO)cc3Br)c(N)nc2n1.
What is the InChIKey of 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol?
The InChIKey is HSTFOAJJVOSYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Br2N5O2/c16-10-4-8(24-2-1-23)5-11(17)12(10)9-3-7-6-20-15(19)22-14(7)21-13(9)18/h3-6,23H,1-2H2,(H4,18,19,20,21,22).
What are the key properties of 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol?
2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol has a molecular weight of 455.11 g/mol, XLogP of 2.75, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-(2,7-diaminopyrido[2,3-d]pyrimidin-6-yl)phenoxy]ethanol is sourced from PubChem (CID 171342461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).